Execution on holy7c24103.rc.fas.harvard.edu

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2022-11-11  17:02:21.230 (GMT -0500)
Using    32 processors
Current git commit sha-1 5040a938f52717fb782757713885bc0cb5776fff

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for Pentane
#
# script for Pentane photoionization run using G09 output for orbitals
#
Label 'Pentane molecular ionization'
LMax   50     # maximum l to be used for wave functions
LMaxI  40     # maximum l value used to determine numerical angular grids
EMax  50.0    # EMax, maximum asymptotic energy in eV
OrbOccInit        # Orbital occupation of initial state
2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
OrbOcc        # occupation of the orbital groups of target
2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
ScatSym     'B2' # Scattering symmetry of total final state
ScatContSym 'A2' # Scattering symmetry of continuum electron
SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
TargSym 'B1'      # Symmetry of the target state
TargSpinDeg 2     # Target spin degeneracy
InitSym 'A1'      # Initial state symmetry
InitSpinDeg 1     # Initial state spin degeneracy
ScatEng 0.14  # list of scattering energies
FegeEng 10.35  # Energy correction used in the fege potential
IPot 10.35     # IPot, ionization potential
Convert '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Pentane/pentane_rf.log' 'gaussian'
FileName 'PlotData' 'Pentane.dat' 'REWIND'
GetBlms
ExpOrb

#ScatSym     'B2' # Scattering symmetry of total final state
#ScatContSym 'A2' # Scattering symmetry of continuum electron

FileName 'MatrixElements' 'PentaneB2.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

ScatSym     'B1' # Scattering symmetry of total final state
ScatContSym 'A1' # Scattering symmetry of continuum electron

FileName 'MatrixElements' 'PentaneB1.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

ScatSym     'A1' # Scattering symmetry of total final state
ScatContSym 'B1' # Scattering symmetry of continuum electron

FileName 'MatrixElements' 'PentaneA1.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

GetCro 'PentaneA1.idy' 'PentaneB1.idy' 'PentaneB2.idy'
#
+ End of input reached
+ Data Record Label - 'Pentane molecular ionization'
+ Data Record LMax - 50
+ Data Record LMaxI - 40
+ Data Record EMax - 50.0
+ Data Record OrbOccInit - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
+ Data Record OrbOcc - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
+ Data Record ScatSym - 'B2'
+ Data Record ScatContSym - 'A2'
+ Data Record SpinDeg - 1
+ Data Record TargSym - 'B1'
+ Data Record TargSpinDeg - 2
+ Data Record InitSym - 'A1'
+ Data Record InitSpinDeg - 1
+ Data Record ScatEng - 0.14
+ Data Record FegeEng - 10.35
+ Data Record IPot - 10.35

+ Command Convert
+ '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Pentane/pentane_rf.log' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g09
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772085899999
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line =# HF/AUG-CC-PVTZ SYMMETRY=(PG=CS,LOOSE) GEOM=ALLCHECK 6D 10F GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to    21  number already selected     0
Number of orbitals selected is    21
Highest orbital read in is =   21
Time Now =         0.0156  Delta time =         0.0156 End GaussianCnv

Atoms found   17  Coordinates in Angstroms
Z =  6 ZS =  6 r =   0.0000000000   0.3274530000  -2.5344270000
Z =  6 ZS =  6 r =   0.0000000000  -0.5262080000  -1.2730170000
Z =  6 ZS =  6 r =   0.0000000000   0.3100720000   0.0000000000
Z =  6 ZS =  6 r =   0.0000000000  -0.5262080000   1.2730170000
Z =  6 ZS =  6 r =   0.0000000000   0.3274530000   2.5344270000
Z =  1 ZS =  1 r =  -0.8803510000   0.9711490000  -2.5653480000
Z =  1 ZS =  1 r =   0.0000000000  -0.2841920000  -3.4360370000
Z =  1 ZS =  1 r =   0.8803510000   0.9711490000  -2.5653480000
Z =  1 ZS =  1 r =  -0.8746980000  -1.1818820000  -1.2706240000
Z =  1 ZS =  1 r =   0.8746980000  -1.1818820000  -1.2706240000
Z =  1 ZS =  1 r =  -0.8751540000   0.9679710000   0.0000000000
Z =  1 ZS =  1 r =   0.8751540000   0.9679710000   0.0000000000
Z =  1 ZS =  1 r =  -0.8746980000  -1.1818820000   1.2706240000
Z =  1 ZS =  1 r =   0.8746980000  -1.1818820000   1.2706240000
Z =  1 ZS =  1 r =  -0.8803510000   0.9711490000   2.5653480000
Z =  1 ZS =  1 r =   0.8803510000   0.9711490000   2.5653480000
Z =  1 ZS =  1 r =   0.0000000000  -0.2841920000   3.4360370000
Maximum distance from expansion center is    3.4477696208

+ Command FileName
+ 'PlotData' 'Pentane.dat' 'REWIND'
Opening file Pentane.dat at position REWIND

+ Command GetBlms
+ 

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  C2v  
Reduce angular grid using nthd =  2  nphid =  1
Found point group for abelian subgroup C2v  
Time Now =         0.0163  Delta time =         0.0008 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2  0.00000  0.12814 -0.99176   6  2.55549
  3  0.00000 -0.38201 -0.92416   6  1.37749
  4  0.00000  1.00000  0.00000   6  0.31007
  5  0.00000 -0.38201  0.92416   6  1.37749
  6  0.00000  0.12814  0.99176   6  2.55549
  7 -0.30559  0.33711 -0.89049   1  2.88083
  8  0.00000 -0.08243 -0.99660   1  3.44777
  9  0.30559  0.33711 -0.89049   1  2.88083
 10 -0.45011 -0.60818 -0.65385   1  1.94330
 11  0.45011 -0.60818 -0.65385   1  1.94330
 12 -0.67065  0.74178  0.00000   1  1.30494
 13  0.67065  0.74178  0.00000   1  1.30494
 14 -0.45011 -0.60818  0.65385   1  1.94330
 15  0.45011 -0.60818  0.65385   1  1.94330
 16 -0.30559  0.33711  0.89049   1  2.88083
 17  0.30559  0.33711  0.89049   1  2.88083
 18  0.00000 -0.08243  0.99660   1  3.44777
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  1.00000  0.00000  0.00000
  3  1.00000  0.00000  0.00000
  4  1.00000  0.00000  0.00000
  5  1.00000  0.00000  0.00000
  6  1.00000  0.00000  0.00000
  7  0.95216  0.10819 -0.28580
  8  1.00000  0.00000  0.00000
  9  0.95216 -0.10819  0.28580
 10  0.89297 -0.30656 -0.32958
 11  0.89297  0.30656  0.32958
 12  0.74178  0.67065  0.00000
 13  0.74178 -0.67065  0.00000
 14  0.89297 -0.30656  0.32958
 15  0.89297  0.30656 -0.32958
 16  0.95216  0.10819  0.28580
 17  0.95216 -0.10819 -0.28580
 18  1.00000  0.00000  0.00000
Computed default value of LMaxA =   21
Determining angular grid in GetAxMax  LMax =   50  LMaxA =   21  LMaxAb =  100
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   3   3   3   3   3   3   3   3   3   3
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   3   3   3   3   3   3   3   3   3   3
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   2   2   1   1   1   1   1   1   1   1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   3   3   3   3   3   3   3   3   3   3
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   3   3   3   3   3   3   3   3   3   3
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   2   2   2   2   2   2   2   2   2   2
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   3   3   3   3   3   2   2   2   2   2
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   2   2   2   2   2   2   2   2   2   2
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   1   1   1   1   1   1   1   1   1   1
For axis    11  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   1   1   1   1   1   1   1   1   1   1
For axis    12  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   0   0   0   0   0   0   0   0   0   0
For axis    13  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   0   0   0   0   0   0   0   0   0   0
For axis    14  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   1   1   1   1   1   1   1   1   1   1
For axis    15  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   1   1   1   1   1   1   1   1   1   1
For axis    16  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   2   2   2   2   2   2   2   2   2   2
For axis    17  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   2   2   2   2   2   2   2   2   2   2
For axis    18  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1   3   3   3   3   3   2   2   2   2   2
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
 100
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    11  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    12  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    13  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    14  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    15  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    16  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    17  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    18  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C2v
LMax    50
 The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Abelian axes
    1       1.000000      -0.000000      -0.000000
    2       0.000000       0.000000      -1.000000
    3       0.000000       1.000000       0.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2      -1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 1
  3       0.000000       0.000000       1.000000 ang =  0  1 type = 1 axis = 2
  4       0.000000       1.000000       0.000000 ang =  1  2 type = 2 axis = 3
irep =    1  sym =A1    1  eigs =   1   1   1   1
irep =    2  sym =A2    1  eigs =   1  -1  -1   1
irep =    3  sym =B1    1  eigs =   1   1  -1  -1
irep =    4  sym =B2    1  eigs =   1  -1   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     2     3     4
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1        637       1  1  1
 A2        1         2        562      -1 -1  1
 B1        1         3        604       1 -1 -1
 B2        1         4        600      -1  1 -1
Time Now =         1.5202  Delta time =         1.5039 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
A1    1    0(   1)    1(   2)    2(   4)    3(   6)    4(   9)    5(  12)    6(  16)    7(  20)    8(  25)    9(  30)
          10(  36)   11(  42)   12(  49)   13(  56)   14(  64)   15(  72)   16(  81)   17(  90)   18( 100)   19( 110)
          20( 121)   21( 132)
A2    1    0(   0)    1(   0)    2(   1)    3(   2)    4(   4)    5(   6)    6(   9)    7(  12)    8(  16)    9(  20)
          10(  25)   11(  30)   12(  36)   13(  42)   14(  49)   15(  56)   16(  64)   17(  72)   18(  81)   19(  90)
          20( 100)   21( 110)
B1    1    0(   0)    1(   1)    2(   2)    3(   4)    4(   6)    5(   9)    6(  12)    7(  16)    8(  20)    9(  25)
          10(  30)   11(  36)   12(  42)   13(  49)   14(  56)   15(  64)   16(  72)   17(  81)   18(  90)   19( 100)
          20( 110)   21( 121)
B2    1    0(   0)    1(   1)    2(   2)    3(   4)    4(   6)    5(   9)    6(  12)    7(  16)    8(  20)    9(  25)
          10(  30)   11(  36)   12(  42)   13(  49)   14(  56)   15(  64)   16(  72)   17(  81)   18(  90)   19( 100)
          20( 110)   21( 121)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C2v
LMax   100
 The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Abelian axes
    1       1.000000      -0.000000      -0.000000
    2       0.000000       0.000000      -1.000000
    3       0.000000       1.000000       0.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2      -1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 1
  3       0.000000       0.000000       1.000000 ang =  0  1 type = 1 axis = 2
  4       0.000000       1.000000       0.000000 ang =  1  2 type = 2 axis = 3
irep =    1  sym =A1    1  eigs =   1   1   1   1
irep =    2  sym =A2    1  eigs =   1  -1  -1   1
irep =    3  sym =B1    1  eigs =   1   1  -1  -1
irep =    4  sym =B2    1  eigs =   1  -1   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     2     3     4
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1       2601       1  1  1
 A2        1         2       2500      -1 -1  1
 B1        1         3       2550       1 -1 -1
 B2        1         4       2550      -1  1 -1
Time Now =        10.9191  Delta time =         9.3989 End SymGen

+ Command ExpOrb
+ 
In GetRMax, RMaxEps =  0.10000000E-05  RMax =   14.9591773691 Angs

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =    14.95918 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =  14.95918 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.31007 Angs  Alpha Max = 0.10800E+05
    3  Center at =     1.30494 Angs  Alpha Max = 0.30000E+03
    4  Center at =     1.37749 Angs  Alpha Max = 0.10800E+05
    5  Center at =     1.94330 Angs  Alpha Max = 0.30000E+03
    6  Center at =     2.55549 Angs  Alpha Max = 0.10800E+05
    7  Center at =     2.88083 Angs  Alpha Max = 0.30000E+03
    8  Center at =     3.44777 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.10847E-02     0.00868
    2    8    16    0.15041E-02     0.02071
    3    8    24    0.24114E-02     0.04000
    4    8    32    0.32286E-02     0.06583
    5    8    40    0.37677E-02     0.09597
    6    8    48    0.38500E-02     0.12677
    7    8    56    0.35527E-02     0.15519
    8    8    64    0.31668E-02     0.18053
    9    8    72    0.27550E-02     0.20257
   10    8    80    0.23547E-02     0.22141
   11    8    88    0.19863E-02     0.23730
   12    8    96    0.16589E-02     0.25057
   13    8   104    0.15117E-02     0.26266
   14    8   112    0.15474E-02     0.27504
   15    8   120    0.16203E-02     0.28800
   16    8   128    0.10052E-02     0.29604
   17    8   136    0.67151E-03     0.30142
   18    8   144    0.54541E-03     0.30578
   19    8   152    0.50929E-03     0.30985
   20    8   160    0.27341E-04     0.31007
   21    8   168    0.50920E-03     0.31415
   22    8   176    0.54286E-03     0.31849
   23    8   184    0.66917E-03     0.32384
   24    8   192    0.10153E-02     0.33196
   25    8   200    0.16142E-02     0.34488
   26    8   208    0.20317E-02     0.36113
   27    8   216    0.21274E-02     0.37815
   28    8   224    0.23383E-02     0.39686
   29    8   232    0.30690E-02     0.42141
   30    8   240    0.40817E-02     0.45406
   31    8   248    0.55183E-02     0.49821
   32    8   256    0.76146E-02     0.55913
   33    8   264    0.10778E-01     0.64535
   34    8   272    0.12346E-01     0.74412
   35    8   280    0.10924E-01     0.83151
   36    8   288    0.95082E-02     0.90758
   37    8   296    0.81727E-02     0.97296
   38    8   304    0.69569E-02     1.02861
   39    8   312    0.62520E-02     1.07863
   40    8   320    0.63543E-02     1.12947
   41    8   328    0.66538E-02     1.18270
   42    8   336    0.55723E-02     1.22727
   43    8   344    0.38341E-02     1.25795
   44    8   352    0.32031E-02     1.28357
   45    8   360    0.26708E-02     1.30494
   46    8   368    0.30552E-02     1.32938
   47    8   376    0.21910E-02     1.34691
   48    8   384    0.13927E-02     1.35805
   49    8   392    0.88525E-03     1.36513
   50    8   400    0.62285E-03     1.37011
   51    8   408    0.52834E-03     1.37434
   52    8   416    0.39316E-03     1.37749
   53    8   424    0.50920E-03     1.38156
   54    8   432    0.54286E-03     1.38590
   55    8   440    0.66917E-03     1.39126
   56    8   448    0.10153E-02     1.39938
   57    8   456    0.16142E-02     1.41229
   58    8   464    0.25663E-02     1.43282
   59    8   472    0.40801E-02     1.46546
   60    8   480    0.64868E-02     1.51736
   61    8   488    0.89389E-02     1.58887
   62    8   496    0.93601E-02     1.66375
   63    8   504    0.98013E-02     1.74216
   64    8   512    0.92073E-02     1.81582
   65    8   520    0.58063E-02     1.86227
   66    8   528    0.39325E-02     1.89373
   67    8   536    0.32378E-02     1.91963
   68    8   544    0.29591E-02     1.94330
   69    8   552    0.30552E-02     1.96774
   70    8   560    0.32571E-02     1.99380
   71    8   568    0.40150E-02     2.02592
   72    8   576    0.60918E-02     2.07466
   73    8   584    0.96851E-02     2.15214
   74    8   592    0.12678E-01     2.25356
   75    8   600    0.13276E-01     2.35977
   76    8   608    0.89142E-02     2.43108
   77    8   616    0.56662E-02     2.47641
   78    8   624    0.36017E-02     2.50523
   79    8   632    0.22894E-02     2.52354
   80    8   640    0.14552E-02     2.53518
   81    8   648    0.92499E-03     2.54258
   82    8   656    0.63804E-03     2.54769
   83    8   664    0.53352E-03     2.55196
   84    8   672    0.44212E-03     2.55549
   85    8   680    0.50920E-03     2.55957
   86    8   688    0.54286E-03     2.56391
   87    8   696    0.66917E-03     2.56926
   88    8   704    0.10153E-02     2.57739
   89    8   712    0.16142E-02     2.59030
   90    8   720    0.25663E-02     2.61083
   91    8   728    0.40801E-02     2.64347
   92    8   736    0.64868E-02     2.69536
   93    8   744    0.84420E-02     2.76290
   94    8   752    0.53709E-02     2.80587
   95    8   760    0.37593E-02     2.83594
   96    8   768    0.31775E-02     2.86136
   97    8   776    0.24330E-02     2.88083
   98    8   784    0.30552E-02     2.90527
   99    8   792    0.32571E-02     2.93132
  100    8   800    0.40150E-02     2.96345
  101    8   808    0.60918E-02     3.01218
  102    8   816    0.96851E-02     3.08966
  103    8   824    0.15398E-01     3.21284
  104    8   832    0.10700E-01     3.29844
  105    8   840    0.68012E-02     3.35285
  106    8   848    0.43974E-02     3.38803
  107    8   856    0.34073E-02     3.41529
  108    8   864    0.30749E-02     3.43989
  109    8   872    0.98526E-03     3.44777
  110    8   880    0.30552E-02     3.47221
  111    8   888    0.32571E-02     3.49827
  112    8   896    0.40150E-02     3.53039
  113    8   904    0.60918E-02     3.57912
  114    8   912    0.96851E-02     3.65660
  115    8   920    0.15398E-01     3.77979
  116    8   928    0.22267E-01     3.95792
  117    8   936    0.23316E-01     4.14445
  118    8   944    0.24415E-01     4.33978
  119    8   952    0.28459E-01     4.56745
  120    8   960    0.36819E-01     4.86200
  121    8   968    0.41071E-01     5.19056
  122    8   976    0.43109E-01     5.53544
  123    8   984    0.44997E-01     5.89541
  124    8   992    0.46754E-01     6.26945
  125    8  1000    0.48396E-01     6.65661
  126    8  1008    0.49933E-01     7.05607
  127    8  1016    0.51375E-01     7.46707
  128    8  1024    0.52729E-01     7.88890
  129    8  1032    0.54003E-01     8.32093
  130    8  1040    0.55203E-01     8.76255
  131    8  1048    0.56334E-01     9.21322
  132    8  1056    0.57400E-01     9.67242
  133    8  1064    0.58407E-01    10.13968
  134    8  1072    0.59359E-01    10.61455
  135    8  1080    0.60259E-01    11.09662
  136    8  1088    0.61111E-01    11.58551
  137    8  1096    0.61918E-01    12.08086
  138    8  1104    0.62684E-01    12.58232
  139    8  1112    0.63410E-01    13.08960
  140    8  1120    0.64100E-01    13.60240
  141    8  1128    0.64755E-01    14.12044
  142    8  1136    0.65379E-01    14.64348
  143    8  1144    0.39462E-01    14.95918
Time Now =        11.2060  Delta time =         0.2869 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   50
Maximum scattering m (mmaxs) =   50
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Maximum l to include in the asymptotic region (lmasym) =   21
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   21
 Actual value of lmasym found =     21
Number of regions of the same l expansion (NAngReg) =   27
Angular regions
    1 L =    2  from (    1)         0.00108  to (    7)         0.00759
    2 L =    3  from (    8)         0.00868  to (   15)         0.01921
    3 L =    5  from (   16)         0.02071  to (   23)         0.03759
    4 L =    6  from (   24)         0.04000  to (   31)         0.06260
    5 L =    8  from (   32)         0.06583  to (   39)         0.09221
    6 L =    9  from (   40)         0.09597  to (   47)         0.12292
    7 L =   10  from (   48)         0.12677  to (   55)         0.15164
    8 L =   13  from (   56)         0.15519  to (   63)         0.17736
    9 L =   21  from (   64)         0.18053  to (   79)         0.21905
   10 L =   29  from (   80)         0.22141  to (   95)         0.24891
   11 L =   37  from (   96)         0.25057  to (  103)         0.26115
   12 L =   45  from (  104)         0.26266  to (  111)         0.27349
   13 L =   50  from (  112)         0.27504  to (  208)         0.36113
   14 L =   45  from (  209)         0.36326  to (  216)         0.37815
   15 L =   37  from (  217)         0.38049  to (  224)         0.39686
   16 L =   29  from (  225)         0.39993  to (  240)         0.45406
   17 L =   21  from (  241)         0.45958  to (  287)         0.89807
   18 L =   29  from (  288)         0.90758  to (  303)         1.02166
   19 L =   37  from (  304)         1.02861  to (  311)         1.07238
   20 L =   45  from (  312)         1.07863  to (  319)         1.12311
   21 L =   50  from (  320)         1.12947  to (  496)         1.66375
   22 L =   45  from (  497)         1.67355  to (  503)         1.73236
   23 L =   50  from (  504)         1.74216  to (  928)         3.95792
   24 L =   45  from (  929)         3.98124  to (  936)         4.14445
   25 L =   37  from (  937)         4.16887  to (  944)         4.33978
   26 L =   29  from (  945)         4.36823  to (  960)         4.86200
   27 L =   21  from (  961)         4.90307  to ( 1144)        14.95918
There are     2 angular regions for computing spherical harmonics
    1 lval =   21
    2 lval =   50
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     112
Proc id =    1  Last grid point =     144
Proc id =    2  Last grid point =     168
Proc id =    3  Last grid point =     192
Proc id =    4  Last grid point =     224
Proc id =    5  Last grid point =     304
Proc id =    6  Last grid point =     336
Proc id =    7  Last grid point =     360
Proc id =    8  Last grid point =     392
Proc id =    9  Last grid point =     416
Proc id =   10  Last grid point =     440
Proc id =   11  Last grid point =     472
Proc id =   12  Last grid point =     496
Proc id =   13  Last grid point =     520
Proc id =   14  Last grid point =     552
Proc id =   15  Last grid point =     576
Proc id =   16  Last grid point =     600
Proc id =   17  Last grid point =     632
Proc id =   18  Last grid point =     656
Proc id =   19  Last grid point =     680
Proc id =   20  Last grid point =     712
Proc id =   21  Last grid point =     736
Proc id =   22  Last grid point =     760
Proc id =   23  Last grid point =     792
Proc id =   24  Last grid point =     816
Proc id =   25  Last grid point =     840
Proc id =   26  Last grid point =     872
Proc id =   27  Last grid point =     896
Proc id =   28  Last grid point =     920
Proc id =   29  Last grid point =     960
Proc id =   30  Last grid point =    1048
Proc id =   31  Last grid point =    1144
Time Now =        12.8067  Delta time =         1.6007 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  Orig    1  Eng =  -11.212233  A1    1 at max irg =  416  r =   1.37749
     2  Orig    2  Eng =  -11.212159  B1    1 at max irg =  416  r =   1.37749
     3  Orig    3  Eng =  -11.209845  A1    1 at max irg =  176  r =   0.31849
     4  Orig    4  Eng =  -11.206873  B1    1 at max irg =  672  r =   2.55549
     5  Orig    5  Eng =  -11.206871  A1    1 at max irg =  672  r =   2.55549
     6  Orig    6  Eng =   -1.080871  A1    1 at max irg =  304  r =   1.02861
     7  Orig    7  Eng =   -1.015162  B1    1 at max irg =  552  r =   1.96774
     8  Orig    8  Eng =   -0.918670  A1    1 at max irg =  776  r =   2.88083
     9  Orig    9  Eng =   -0.819589  B1    1 at max irg =  784  r =   2.90527
    10  Orig   10  Eng =   -0.784709  A1    1 at max irg =  504  r =   1.74216
    11  Orig   11  Eng =   -0.646959  B2    1 at max irg =  472  r =   1.46546
    12  Orig   12  Eng =   -0.598363  B1    1 at max irg =  768  r =   2.86136
    13  Orig   13  Eng =   -0.592623  A2    1 at max irg =  728  r =   2.64347
    14  Orig   14  Eng =   -0.553727  A1    1 at max irg =  520  r =   1.86227
    15  Orig   15  Eng =   -0.547491  A1    1 at max irg =  832  r =   3.29844
    16  Orig   16  Eng =   -0.525295  B2    1 at max irg =  744  r =   2.76290
    17  Orig   17  Eng =   -0.494436  B1    1 at max irg =  744  r =   2.76290
    18  Orig   18  Eng =   -0.475635  A2    1 at max irg =  744  r =   2.76290
    19  Orig   19  Eng =   -0.461641  A1    1 at max irg =  512  r =   1.81582
    20  Orig   20  Eng =   -0.458809  B2    1 at max irg =  496  r =   1.66375
    21  Orig   21  Eng =   -0.447062  B1    1 at max irg =  288  r =   0.90758

Rotation coefficients for orbital     1  grp =    1 A1    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 B1    1
     1  1.0000000000

Rotation coefficients for orbital     3  grp =    3 A1    1
     1  1.0000000000

Rotation coefficients for orbital     4  grp =    4 B1    1
     1  1.0000000000

Rotation coefficients for orbital     5  grp =    5 A1    1
     1  1.0000000000

Rotation coefficients for orbital     6  grp =    6 A1    1
     1  1.0000000000

Rotation coefficients for orbital     7  grp =    7 B1    1
     1  1.0000000000

Rotation coefficients for orbital     8  grp =    8 A1    1
     1  1.0000000000

Rotation coefficients for orbital     9  grp =    9 B1    1
     1  1.0000000000

Rotation coefficients for orbital    10  grp =   10 A1    1
     1  1.0000000000

Rotation coefficients for orbital    11  grp =   11 B2    1
     1  1.0000000000

Rotation coefficients for orbital    12  grp =   12 B1    1
     1  1.0000000000

Rotation coefficients for orbital    13  grp =   13 A2    1
     1  1.0000000000

Rotation coefficients for orbital    14  grp =   14 A1    1
     1  1.0000000000

Rotation coefficients for orbital    15  grp =   15 A1    1
     1  1.0000000000

Rotation coefficients for orbital    16  grp =   16 B2    1
     1  1.0000000000

Rotation coefficients for orbital    17  grp =   17 B1    1
     1  1.0000000000

Rotation coefficients for orbital    18  grp =   18 A2    1
     1  1.0000000000

Rotation coefficients for orbital    19  grp =   19 A1    1
     1  1.0000000000

Rotation coefficients for orbital    20  grp =   20 B2    1
     1  1.0000000000

Rotation coefficients for orbital    21  grp =   21 B1    1
     1  1.0000000000
Number of orbital groups and degeneracis are        21
  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
  1
Number of orbital groups and number of electrons when fully occupied
        21
  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
  2
Time Now =        14.0027  Delta time =         1.1960 End RotOrb

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   21
Orbital     1 of  A1    1 symmetry normalization integral =  0.99778529
Orbital     2 of  B1    1 symmetry normalization integral =  0.99769771
Orbital     3 of  A1    1 symmetry normalization integral =  0.99990183
Orbital     4 of  B1    1 symmetry normalization integral =  0.98252673
Orbital     5 of  A1    1 symmetry normalization integral =  0.98296657
Orbital     6 of  A1    1 symmetry normalization integral =  0.99980099
Orbital     7 of  B1    1 symmetry normalization integral =  0.99950630
Orbital     8 of  A1    1 symmetry normalization integral =  0.99948082
Orbital     9 of  B1    1 symmetry normalization integral =  0.99967370
Orbital    10 of  A1    1 symmetry normalization integral =  0.99992942
Orbital    11 of  B2    1 symmetry normalization integral =  0.99999431
Orbital    12 of  B1    1 symmetry normalization integral =  0.99997927
Orbital    13 of  A2    1 symmetry normalization integral =  0.99998303
Orbital    14 of  A1    1 symmetry normalization integral =  0.99998868
Orbital    15 of  A1    1 symmetry normalization integral =  0.99996134
Orbital    16 of  B2    1 symmetry normalization integral =  0.99997762
Orbital    17 of  B1    1 symmetry normalization integral =  0.99997774
Orbital    18 of  A2    1 symmetry normalization integral =  0.99998444
Orbital    19 of  A1    1 symmetry normalization integral =  0.99998546
Orbital    20 of  B2    1 symmetry normalization integral =  0.99999554
Orbital    21 of  B1    1 symmetry normalization integral =  0.99997359
Time Now =        22.7244  Delta time =         8.7217 End ExpOrb

+ Command FileName
+ 'MatrixElements' 'PentaneB2.idy' 'REWIND'
Opening file PentaneB2.idy at position REWIND

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   21
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   3  name - B1    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A1    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   3  name - B1    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - A1    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A1    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   3  name - B1    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - A1    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   3  name - B1    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - A1    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   4  name - B2    1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   3  name - B1    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   2  name - A2    1
Set   14  has degeneracy     1
Orbital     1  is num    14  type =   1  name - A1    1
Set   15  has degeneracy     1
Orbital     1  is num    15  type =   1  name - A1    1
Set   16  has degeneracy     1
Orbital     1  is num    16  type =   4  name - B2    1
Set   17  has degeneracy     1
Orbital     1  is num    17  type =   3  name - B1    1
Set   18  has degeneracy     1
Orbital     1  is num    18  type =   2  name - A2    1
Set   19  has degeneracy     1
Orbital     1  is num    19  type =   1  name - A1    1
Set   20  has degeneracy     1
Orbital     1  is num    20  type =   4  name - B2    1
Set   21  has degeneracy     1
Orbital     1  is num    21  type =   3  name - B1    1
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  B1       occ = 2
    5  A1       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  B2       occ = 2
   12  B1       occ = 2
   13  A2       occ = 2
   14  A1       occ = 2
   15  A1       occ = 2
   16  B2       occ = 2
   17  B1       occ = 2
   18  A2       occ = 2
   19  A1       occ = 2
   20  B2       occ = 2
   21  B1       occ = 1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Symmetry of the continuum orbital is A2   
Symmetry of the total state is B2   
Spin degeneracy of the total state is =    1
Symmetry of the target state is B1   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  B1       occ = 2
    5  A1       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  B2       occ = 2
   12  B1       occ = 2
   13  A2       occ = 2
   14  A1       occ = 2
   15  A1       occ = 2
   16  B2       occ = 2
   17  B1       occ = 2
   18  A2       occ = 2
   19  A1       occ = 2
   20  B2       occ = 2
   21  B1       occ = 2
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  B1     iele =    1
    2  A2     iele =    1
Use only configuration of type B2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)

 representation B2     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   44
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             42   43
Closed shell target
Time Now =        22.7255  Delta time =         0.0011 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   44
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             42   43
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   44
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             42   43
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    2
Symmetry of target =    3
Symmetry of total states =    4

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   42
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   41|   43>

Reduced formula list
    1   21    1 -0.1414213562E+01
Time Now =        22.7259  Delta time =         0.0004 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     2 or A2   
Symmetry of total final state (iTotalSym) =     4 or B2   
Symmetry of the initial state (iInitSym) =     1 or A1   
Symmetry of the ionized target state (iTargSym) =     3 or B1   
List of unique symmetry types
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types A1    B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     1 Dipole symmetry type =A1   
     Final state symmetry type = A1     Target sym =B1   
     Continuum type =B1   
In the product of the symmetry types A1    B2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     2 Dipole symmetry type =B1   
     Final state symmetry type = B1     Target sym =B1   
     Continuum type =A1   
In the product of the symmetry types B1    A2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    B1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    B2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A2   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     3 Dipole symmetry type =B2   
     Final state symmetry type = B2     Target sym =B1   
     Continuum type =A2   
In the product of the symmetry types B2    B1   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    B2   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
Irreducible representation containing the dipole operator is B2   
Number of different dipole operators in this representation is     1
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  1.00000000  0.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 21  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =A2   
Time Now =        44.0401  Delta time =        21.3142 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     41.00000000
Time Now =        44.3924  Delta time =         0.3523 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.41000000E+02 facnorm =  0.10000000E+01
Time Now =        44.7131  Delta time =         0.3208 Electronic part
Time Now =        45.6960  Delta time =         0.9828 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.10350000E+02  eV
 Do E =  0.14000000E+00 eV (  0.51449056E-02 AU)
Time Now =        45.7966  Delta time =         0.1006 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   19
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    68
Number of partial waves (np) =   562
Number of asymptotic solutions on the right (NAsymR) =    90
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   21
Number of partial waves in the asymptotic region (npasym) =  110
Number of orthogonality constraints (NOrthUse) =    2
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  484
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   19
Highest l used at large r (lpasym) =   21
Higest l used in the asymptotic potential (lpzb) =   42
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  156
Time Now =        45.8253  Delta time =         0.0287 Energy independent setup

Compute solution for E =    0.1400000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.49960036E-14 Asymp Coef   =  -0.68077596E-08 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.41835343E-03 Asymp Moment =  -0.42234662E-01 (e Angs^(n-1)) 
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.84321678E-03 Asymp Moment =  -0.21223714E+01 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.52448922E-03 Asymp Moment =  -0.13201361E+01 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43945995E-16
 i =  2  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43685537E-16
 i =  3  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43448840E-16
 i =  4  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43239984E-16
For potential     3
Number of asymptotic regions =      42
Final point in integration =   0.15951230E+04 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =       330.6787  Delta time =       284.8534 End SolveHomo
      Final Dipole matrix
     ROW  1
  ( 0.20094184E-01, 0.92037025E-01) ( 0.11267647E+00, 0.56881932E-01)
  (-0.23364645E+00, 0.17560926E-01) (-0.46903276E+00, 0.53528849E-01)
  ( 0.86347864E-03,-0.21483579E-02) (-0.44003373E-02,-0.35774784E-02)
  ( 0.42532902E-02,-0.36062784E-03) ( 0.87442872E-02,-0.75122400E-03)
  ( 0.17325728E-01,-0.17988825E-02) (-0.11024136E-04, 0.30673721E-04)
  ( 0.63117582E-05, 0.56102861E-04) ( 0.13198332E-04, 0.74286516E-04)
  (-0.13701355E-04, 0.32426568E-05) (-0.25155019E-04, 0.71812117E-05)
  (-0.39642616E-04, 0.12356630E-04) (-0.89281777E-04, 0.24996685E-04)
  ( 0.29452876E-09,-0.12836186E-06) ( 0.11481743E-06,-0.21474226E-06)
  ( 0.11041242E-06,-0.27438390E-06) ( 0.28872864E-06,-0.36382898E-06)
  ( 0.21099386E-07,-0.92259445E-08) ( 0.32395954E-07,-0.17925577E-07)
  ( 0.40683113E-07,-0.28910909E-07) ( 0.79430046E-07,-0.46620938E-07)
  ( 0.19660072E-06,-0.99835998E-07) (-0.10126059E-09, 0.26103065E-09)
  (-0.64738874E-09, 0.46005121E-09) (-0.14042372E-08, 0.59093986E-09)
  (-0.17526094E-08, 0.76883569E-09) (-0.25944375E-08, 0.10418068E-08)
  (-0.97345721E-11, 0.12402646E-10) (-0.14997109E-10, 0.20061949E-10)
  (-0.15579323E-10, 0.25915704E-10) (-0.30453961E-10, 0.41113795E-10)
  (-0.11149544E-09, 0.78495208E-10) (-0.25625816E-09, 0.18834549E-09)
  ( 0.25141214E-12,-0.32793758E-12) ( 0.10459417E-11,-0.73227332E-12)
  ( 0.23843812E-11,-0.11916726E-11) ( 0.35535420E-11,-0.16454568E-11)
  ( 0.40825221E-11,-0.21886724E-11) ( 0.55689772E-11,-0.27525747E-11)
  (-0.73262535E-14,-0.53118491E-14) (-0.76284360E-14,-0.67033056E-14)
  (-0.21997566E-14,-0.47692125E-14) ( 0.65991899E-14,-0.80608099E-14)
  ( 0.36359547E-13,-0.31267535E-13) ( 0.12691745E-12,-0.88018188E-13)
  ( 0.23773006E-12,-0.21847467E-12) (-0.35138191E-15, 0.27503677E-15)
  (-0.98922193E-15, 0.75006657E-15) (-0.19879554E-14, 0.14075756E-14)
  (-0.30969604E-14, 0.21367101E-14) (-0.37613575E-14, 0.27901214E-14)
  (-0.40530202E-14, 0.34978529E-14) (-0.53093789E-14, 0.42571911E-14)
  (-0.10483954E-16, 0.28100348E-16) ( 0.12551454E-16, 0.22629133E-16)
  (-0.12493491E-16, 0.34905281E-16) (-0.65215882E-17, 0.29048643E-16)
  (-0.46648460E-16,-0.44834377E-17) (-0.28329821E-16, 0.20900357E-16)
  (-0.11547966E-15, 0.84833726E-16) (-0.21855108E-15, 0.22407850E-15)
  ( 0.10285610E-16, 0.24319928E-16) ( 0.46625820E-16,-0.16592693E-16)
  (-0.91901438E-17, 0.34668589E-17) (-0.15279566E-16,-0.14134546E-16)
  ( 0.54182799E-17, 0.98046744E-17) ( 0.39768789E-17,-0.49900891E-18)
  (-0.18281702E-16,-0.45999777E-16) ( 0.36228629E-16, 0.78849388E-16)
  (-0.65207010E-18, 0.17673414E-17) (-0.75463989E-17, 0.82821703E-17)
  (-0.51210968E-17,-0.12206096E-16) (-0.13327972E-17,-0.19751564E-16)
  ( 0.15184975E-16, 0.69666180E-17) (-0.31567443E-17, 0.12911625E-16)
  (-0.35242655E-17,-0.11564028E-16) (-0.41587606E-16, 0.97074317E-16)
  (-0.10417649E-16, 0.15113139E-16) (-0.25799781E-16, 0.26934297E-16)
  ( 0.90624074E-17, 0.23583466E-16) (-0.16783410E-15, 0.36898438E-16)
  (-0.18200173E-15,-0.24430939E-16) ( 0.16280555E-16,-0.18750439E-16)
  ( 0.80278420E-16,-0.56693009E-16) (-0.13885382E-16, 0.52556346E-17)
  ( 0.90761899E-16, 0.24290967E-16) (-0.80482979E-16,-0.13543154E-16)
     ROW  2
  ( 0.49963232E-02, 0.33508976E-01) ( 0.63803206E-01, 0.17315423E-01)
  (-0.80783801E-01, 0.49747219E-02) (-0.16417517E+00, 0.16177613E-01)
  ( 0.77084060E-03,-0.81948171E-03) ( 0.18207122E-03,-0.12677431E-02)
  ( 0.13500407E-02,-0.96396805E-04) ( 0.28166153E-02,-0.21249904E-03)
  ( 0.59593049E-02,-0.58305243E-03) (-0.24843611E-05, 0.11322301E-04)
  ( 0.46031820E-05, 0.20396239E-04) ( 0.64413528E-05, 0.28471076E-04)
  (-0.37893931E-05, 0.97297918E-06) (-0.76956201E-05, 0.22274661E-05)
  (-0.13242745E-04, 0.39909458E-05) (-0.30919167E-04, 0.84511148E-05)
  ( 0.12863245E-07,-0.40226545E-07) ( 0.43370805E-07,-0.70984866E-07)
  ( 0.44316673E-07,-0.94286654E-07) ( 0.60105364E-07,-0.13004523E-06)
  ( 0.54839628E-08,-0.25554531E-08) ( 0.96651662E-08,-0.53306109E-08)
  ( 0.14415689E-07,-0.92309975E-08) ( 0.27274120E-07,-0.15937623E-07)
  ( 0.66355384E-07,-0.34304797E-07) (-0.80057193E-10, 0.87171581E-10)
  (-0.23789211E-09, 0.15847978E-09) (-0.42361360E-09, 0.20890957E-09)
  (-0.51636170E-09, 0.26035093E-09) (-0.61616840E-09, 0.33263115E-09)
  (-0.33375832E-11, 0.31978056E-11) (-0.58824101E-11, 0.57693717E-11)
  (-0.80403973E-11, 0.86653565E-11) (-0.13938930E-10, 0.14624751E-10)
  (-0.34171419E-10, 0.27784924E-10) (-0.79136606E-10, 0.63609763E-10)
  ( 0.11990950E-12,-0.12764050E-12) ( 0.33760673E-12,-0.26409794E-12)
  ( 0.64846845E-12,-0.40182331E-12) ( 0.92032829E-12,-0.52613292E-12)
  ( 0.10596528E-11,-0.64954299E-12) ( 0.12782471E-11,-0.75402573E-12)
  (-0.18913408E-15,-0.16839445E-14) ( 0.86133055E-15,-0.26859198E-14)
  ( 0.30417779E-14,-0.33276236E-14) ( 0.61854537E-14,-0.55742918E-14)
  ( 0.13617803E-13,-0.12814980E-13) ( 0.32723661E-13,-0.29319158E-13)
  ( 0.63041348E-13,-0.69255091E-13) (-0.98762401E-16, 0.11079059E-15)
  (-0.25328389E-15, 0.25936998E-15) (-0.47306665E-15, 0.43462310E-15)
  (-0.71101564E-15, 0.61746042E-15) (-0.86480632E-15, 0.77497159E-15)
  (-0.95841073E-15, 0.93095388E-15) (-0.11776317E-14, 0.10698646E-14)
  (-0.46347292E-17, 0.11470675E-16) ( 0.20694445E-17, 0.10722979E-16)
  (-0.41020268E-17, 0.16009753E-16) (-0.18194731E-17, 0.15231983E-16)
  (-0.17858948E-16, 0.12476616E-17) (-0.83119947E-17, 0.74644672E-17)
  (-0.27869523E-16, 0.25226022E-16) (-0.57440125E-16, 0.65688057E-16)
  ( 0.35159909E-17, 0.73176810E-17) ( 0.16644635E-16,-0.83833885E-17)
  (-0.32920299E-17, 0.85522727E-18) (-0.52957173E-17,-0.28960424E-17)
  ( 0.16704325E-17, 0.48665442E-17) ( 0.10835641E-17, 0.68675301E-19)
  (-0.71860746E-17,-0.19056343E-16) ( 0.12185369E-16, 0.31990412E-16)
  (-0.23896147E-18, 0.61354378E-18) (-0.31795432E-17, 0.33377083E-17)
  (-0.23996307E-17,-0.36342299E-17) (-0.19212505E-17,-0.63239348E-17)
  ( 0.37703811E-17, 0.24034398E-17) (-0.16285853E-17, 0.44887305E-17)
  (-0.10501972E-17,-0.40251907E-17) (-0.15649178E-16, 0.33857973E-16)
  (-0.26123060E-17, 0.46968428E-17) (-0.93738960E-17, 0.98279849E-17)
  ( 0.23575087E-17, 0.84609705E-17) (-0.60461847E-16, 0.11797594E-16)
  (-0.63859786E-16,-0.10194864E-16) ( 0.62946290E-17,-0.70591595E-17)
  ( 0.27553817E-16,-0.21175762E-16) (-0.48941614E-17, 0.20014342E-17)
  ( 0.30843909E-16, 0.96350315E-17) (-0.33297273E-16,-0.50873041E-17)
MaxIter =   8 c.s. =      0.34233148 rmsk=     0.00000002  Abs eps    0.10000000E-05  Rel eps    0.85573209E-09
Time Now =       626.5821  Delta time =       295.9034 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       626.5877  Delta time =         0.0056 End CnvIdy
Found     1 energies :
     0.14000000
List of matrix element types found   Number =    1
    1  Cont Sym A2     Targ Sym B1     Total Sym B2   
Keeping     1 energies :
     0.14000000
Time Now =       626.5878  Delta time =         0.0001 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.3500 eV
Label -Pentane molecular ionization
Cross section by partial wave      F
Cross Sections for Pentane molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.19996384E+00

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.18545561E+00

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.17467017E+00

     Beta LENGTH   at all energies
      Eng  
    10.4900  0.17227420E+00

     Beta MIXED    at all energies
      Eng  
    10.4900  0.17415064E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900  0.17398998E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     0.2000     0.1855     0.1747     0.1723     0.1742     0.1740
Time Now =       626.5977  Delta time =         0.0099 End CrossSection
+ Data Record ScatSym - 'B1'
+ Data Record ScatContSym - 'A1'

+ Command FileName
+ 'MatrixElements' 'PentaneB1.idy' 'REWIND'
Opening file PentaneB1.idy at position REWIND

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   21
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   3  name - B1    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A1    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   3  name - B1    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - A1    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A1    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   3  name - B1    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - A1    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   3  name - B1    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - A1    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   4  name - B2    1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   3  name - B1    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   2  name - A2    1
Set   14  has degeneracy     1
Orbital     1  is num    14  type =   1  name - A1    1
Set   15  has degeneracy     1
Orbital     1  is num    15  type =   1  name - A1    1
Set   16  has degeneracy     1
Orbital     1  is num    16  type =   4  name - B2    1
Set   17  has degeneracy     1
Orbital     1  is num    17  type =   3  name - B1    1
Set   18  has degeneracy     1
Orbital     1  is num    18  type =   2  name - A2    1
Set   19  has degeneracy     1
Orbital     1  is num    19  type =   1  name - A1    1
Set   20  has degeneracy     1
Orbital     1  is num    20  type =   4  name - B2    1
Set   21  has degeneracy     1
Orbital     1  is num    21  type =   3  name - B1    1
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  B1       occ = 2
    5  A1       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  B2       occ = 2
   12  B1       occ = 2
   13  A2       occ = 2
   14  A1       occ = 2
   15  A1       occ = 2
   16  B2       occ = 2
   17  B1       occ = 2
   18  A2       occ = 2
   19  A1       occ = 2
   20  B2       occ = 2
   21  B1       occ = 1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Symmetry of the continuum orbital is A1   
Symmetry of the total state is B1   
Spin degeneracy of the total state is =    1
Symmetry of the target state is B1   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  B1       occ = 2
    5  A1       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  B2       occ = 2
   12  B1       occ = 2
   13  A2       occ = 2
   14  A1       occ = 2
   15  A1       occ = 2
   16  B2       occ = 2
   17  B1       occ = 2
   18  A2       occ = 2
   19  A1       occ = 2
   20  B2       occ = 2
   21  B1       occ = 2
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  B1     iele =    1
    2  A1     iele =    1
Use only configuration of type B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   44
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             42   43
Closed shell target
Time Now =       626.5984  Delta time =         0.0007 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   44
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             42   43
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   44
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             42   43
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    1
Symmetry of target =    3
Symmetry of total states =    3

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   42
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   41|   43>

Reduced formula list
    1   21    1 -0.1414213562E+01
Time Now =       626.5987  Delta time =         0.0003 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     1 or A1   
Symmetry of total final state (iTotalSym) =     3 or B1   
Symmetry of the initial state (iInitSym) =     1 or A1   
Symmetry of the ionized target state (iTargSym) =     3 or B1   
List of unique symmetry types
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types A1    B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     1 Dipole symmetry type =A1   
     Final state symmetry type = A1     Target sym =B1   
     Continuum type =B1   
In the product of the symmetry types A1    B2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     2 Dipole symmetry type =B1   
     Final state symmetry type = B1     Target sym =B1   
     Continuum type =A1   
In the product of the symmetry types B1    A2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    B1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    B2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A2   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     3 Dipole symmetry type =B2   
     Final state symmetry type = B2     Target sym =B1   
     Continuum type =A2   
In the product of the symmetry types B2    B1   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    B2   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
Irreducible representation containing the dipole operator is B1   
Number of different dipole operators in this representation is     1
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  0.00000000  0.00000000 -1.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 21  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =A1   
Time Now =       647.9216  Delta time =        21.3229 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     41.00000000
Time Now =       648.2706  Delta time =         0.3491 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.41000000E+02 facnorm =  0.10000000E+01
Time Now =       648.5902  Delta time =         0.3195 Electronic part
Time Now =       649.5754  Delta time =         0.9852 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.10350000E+02  eV
 Do E =  0.14000000E+00 eV (  0.51449056E-02 AU)
Time Now =       649.6757  Delta time =         0.1003 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A1    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   19
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    68
Number of partial waves (np) =   637
Number of asymptotic solutions on the right (NAsymR) =   110
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   21
Number of partial waves in the asymptotic region (npasym) =  132
Number of orthogonality constraints (NOrthUse) =    9
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  484
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   19
Highest l used at large r (lpasym) =   21
Higest l used in the asymptotic potential (lpzb) =   42
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  182
Time Now =       649.7045  Delta time =         0.0288 Energy independent setup

Compute solution for E =    0.1400000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.49960036E-14 Asymp Coef   =  -0.68077596E-08 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.41835343E-03 Asymp Moment =  -0.42234662E-01 (e Angs^(n-1)) 
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.84321678E-03 Asymp Moment =  -0.21223714E+01 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.52448922E-03 Asymp Moment =  -0.13201361E+01 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43945995E-16
 i =  2  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43685537E-16
 i =  3  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43448840E-16
 i =  4  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43239984E-16
For potential     3
Number of asymptotic regions =      42
Final point in integration =   0.15951230E+04 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =      1010.6568  Delta time =       360.9523 End SolveHomo
      Final Dipole matrix
     ROW  1
  ( 0.63513051E+00,-0.48995397E+00) (-0.10997699E+00,-0.32291573E+00)
  (-0.17016458E+00,-0.12965110E+01) ( 0.17381566E+00,-0.59092869E+00)
  (-0.68917370E+00,-0.13780272E+00) ( 0.17904517E+00,-0.88595501E-01)
  ( 0.16907932E+01,-0.25895862E+00) ( 0.12377470E+01,-0.17758476E+00)
  ( 0.83021441E+00,-0.10888998E+00) ( 0.42784710E-01, 0.13645121E-01)
  (-0.48714419E-02, 0.24640542E-01) (-0.11209185E-01, 0.19085964E-01)
  (-0.43664168E-01, 0.95735234E-02) (-0.26874873E-01, 0.59020762E-02)
  (-0.25935973E-01, 0.55775170E-02) (-0.18744052E-01, 0.40158567E-02)
  (-0.32673136E-03,-0.20777706E-03) ( 0.26905060E-04,-0.30444492E-03)
  ( 0.11965254E-03,-0.36853731E-03) ( 0.85665381E-04,-0.28023652E-03)
  ( 0.18758974E-03,-0.85383220E-04) ( 0.90704581E-04,-0.50717616E-04)
  ( 0.84879644E-04,-0.44892495E-04) ( 0.94602955E-04,-0.45665123E-04)
  ( 0.70384944E-04,-0.33087153E-04) (-0.29254831E-06, 0.86190719E-06)
  (-0.10466906E-05, 0.11376883E-05) (-0.11566593E-05, 0.13997210E-05)
  (-0.79149270E-06, 0.15461821E-05) (-0.40154481E-06, 0.11211639E-05)
  (-0.33248637E-06, 0.26784173E-06) (-0.15140336E-06, 0.14590779E-06)
  (-0.10995636E-06, 0.11612099E-06) (-0.11592611E-06, 0.11414986E-06)
  (-0.12888672E-06, 0.12053064E-06) (-0.94849120E-07, 0.87605568E-07)
  ( 0.49195430E-08,-0.25233094E-08) ( 0.53581634E-08,-0.30114745E-08)
  ( 0.54866947E-08,-0.33691071E-08) ( 0.45180938E-08,-0.34410033E-08)
  ( 0.32608038E-08,-0.33354846E-08) ( 0.19149413E-08,-0.23091262E-08)
  ( 0.34414948E-09,-0.41158347E-09) ( 0.20060005E-09,-0.20895444E-09)
  ( 0.10965893E-09,-0.13969605E-09) ( 0.79137722E-10,-0.12038863E-09)
  ( 0.67379854E-10,-0.12408558E-09) ( 0.57970420E-10,-0.13271482E-09)
  ( 0.37940561E-10,-0.96553078E-10) (-0.92009208E-11, 0.58891734E-11)
  (-0.84730228E-11, 0.63877249E-11) (-0.87784461E-11, 0.66119161E-11)
  (-0.82153242E-11, 0.64266518E-11) (-0.68774701E-11, 0.58665828E-11)
  (-0.56053241E-11, 0.52781058E-11) (-0.36053909E-11, 0.35582620E-11)
  (-0.26905486E-12, 0.39444474E-12) (-0.21594797E-12, 0.20797750E-12)
  (-0.12455236E-12, 0.11899968E-12) (-0.76123612E-13, 0.75160442E-13)
  (-0.44528846E-13, 0.58433123E-13) (-0.11715329E-13, 0.54334076E-13)
  ( 0.17083302E-13, 0.53379291E-13) ( 0.20458946E-13, 0.37896302E-13)
  ( 0.77258298E-14,-0.76590319E-14) ( 0.57355535E-14,-0.75451109E-14)
  ( 0.61652303E-14,-0.77607651E-14) ( 0.67174100E-14,-0.77885331E-14)
  ( 0.61376219E-14,-0.70391950E-14) ( 0.57671824E-14,-0.63223973E-14)
  ( 0.53576506E-14,-0.58717994E-14) ( 0.33787928E-14,-0.32674618E-14)
  ( 0.30128896E-15,-0.34248543E-15) ( 0.22404064E-15,-0.23317184E-15)
  (-0.12200590E-15,-0.48733936E-18) (-0.14268273E-15,-0.29720549E-17)
  ( 0.27586527E-16,-0.29760674E-16) ( 0.34199875E-16, 0.77813409E-16)
  ( 0.16008910E-16, 0.16436813E-16) ( 0.36699707E-16, 0.68264912E-16)
  (-0.26844155E-16,-0.46714395E-16) ( 0.23863954E-15, 0.38184032E-15)
  (-0.22281552E-16,-0.96151486E-16) ( 0.27133630E-16, 0.45657378E-16)
  ( 0.10655788E-15, 0.37331405E-15) ( 0.21717686E-15, 0.13705334E-15)
  (-0.24881559E-15,-0.39424514E-15) ( 0.33241725E-16, 0.11233776E-15)
  ( 0.44645060E-16, 0.43117499E-16) (-0.99887812E-16,-0.39239264E-15)
  (-0.17219752E-15, 0.10691521E-15) ( 0.92925950E-16, 0.87641273E-17)
  (-0.91394182E-18,-0.99428734E-17) (-0.21056480E-16, 0.17627643E-16)
  ( 0.20943816E-15,-0.27098524E-15) (-0.94253394E-17, 0.12387550E-16)
  ( 0.24840283E-15,-0.28652146E-15) ( 0.13506803E-15,-0.65474612E-17)
  (-0.16608909E-15, 0.84595317E-16) (-0.30308083E-16, 0.54687122E-16)
  (-0.36272073E-15, 0.32113292E-15) (-0.14916055E-15, 0.39730673E-15)
  (-0.14976483E-15,-0.65109299E-16) (-0.29245300E-15, 0.46717086E-16)
  (-0.15687466E-15,-0.12739735E-15) (-0.50989389E-17, 0.24317380E-16)
  (-0.23661201E-15, 0.12985407E-15) (-0.47729988E-16, 0.14900855E-15)
  (-0.39519679E-15,-0.23252789E-15) (-0.27081054E-15, 0.86499450E-16)
     ROW  2
  ( 0.20487661E+00,-0.16631856E+00) (-0.33472457E-01,-0.14417033E+00)
  (-0.39247271E-01,-0.44432950E+00) ( 0.75269510E-01,-0.19680946E+00)
  (-0.26140311E+00,-0.36558629E-01) ( 0.64201358E-01,-0.23733955E-01)
  ( 0.63161409E+00,-0.10444817E+00) ( 0.46358386E+00,-0.73312970E-01)
  ( 0.31107900E+00,-0.45517047E-01) ( 0.15889749E-01, 0.45231531E-02)
  (-0.20952034E-02, 0.88463893E-02) (-0.40783144E-02, 0.69256572E-02)
  (-0.15893984E-01, 0.36163370E-02) (-0.96277630E-02, 0.22058285E-02)
  (-0.92195669E-02, 0.21073137E-02) (-0.66370703E-02, 0.15298774E-02)
  (-0.15391298E-03,-0.69567030E-04) (-0.21358341E-04,-0.10667299E-03)
  ( 0.14554890E-04,-0.12961021E-03) ( 0.11818853E-04,-0.98360745E-04)
  ( 0.65806528E-04,-0.31334852E-04) ( 0.32191074E-04,-0.18390780E-04)
  ( 0.30265740E-04,-0.16331698E-04) ( 0.32890181E-04,-0.16687264E-04)
  ( 0.24215488E-04,-0.12103203E-04) ( 0.17439572E-06, 0.26068500E-06)
  (-0.16291137E-06, 0.37127327E-06) (-0.22952175E-06, 0.46754513E-06)
  (-0.15100559E-06, 0.51189912E-06) (-0.71987687E-07, 0.36867782E-06)
  (-0.10899864E-06, 0.95307997E-07) (-0.51647511E-07, 0.52959373E-07)
  (-0.43597809E-07, 0.42614337E-07) (-0.45492165E-07, 0.41768290E-07)
  (-0.48264748E-07, 0.43461124E-07) (-0.34859565E-07, 0.31336643E-07)
  ( 0.78514933E-09,-0.66043645E-09) ( 0.11963033E-08,-0.88581097E-09)
  ( 0.12611119E-08,-0.10673683E-08) ( 0.10324505E-08,-0.11132738E-08)
  ( 0.75701004E-09,-0.10848416E-08) ( 0.45286140E-09,-0.75211702E-09)
  ( 0.95405467E-10,-0.13999272E-09) ( 0.54442465E-10,-0.75800229E-10)
  ( 0.41104165E-10,-0.55108155E-10) ( 0.37495394E-10,-0.49976178E-10)
  ( 0.35738933E-10,-0.50539771E-10) ( 0.33853657E-10,-0.51951270E-10)
  ( 0.23297660E-10,-0.37139494E-10) (-0.17442460E-11, 0.14053963E-11)
  (-0.18845612E-11, 0.16911712E-11) (-0.19248479E-11, 0.18839941E-11)
  (-0.17522251E-11, 0.18991759E-11) (-0.14618376E-11, 0.17865566E-11)
  (-0.12073387E-11, 0.16561206E-11) (-0.78348283E-12, 0.11322215E-11)
  (-0.54870448E-13, 0.12279614E-12) (-0.45994872E-13, 0.68582415E-13)
  (-0.36006957E-13, 0.46387575E-13) (-0.29893963E-13, 0.37419294E-13)
  (-0.24444139E-13, 0.34277096E-13) (-0.18354778E-13, 0.33214095E-13)
  (-0.13221018E-13, 0.32489407E-13) (-0.78780156E-14, 0.22882649E-13)
  ( 0.15400576E-14,-0.17513567E-14) ( 0.11378178E-14,-0.18271976E-14)
  ( 0.11734543E-14,-0.20043890E-14) ( 0.12710268E-14,-0.20841874E-14)
  ( 0.11003365E-14,-0.19008747E-14) ( 0.10675439E-14,-0.17710984E-14)
  ( 0.10049158E-14,-0.17209913E-14) ( 0.58131399E-15,-0.92966474E-15)
  ( 0.74144055E-16,-0.97296696E-16) ( 0.53423649E-16,-0.68518096E-16)
  (-0.55167538E-16, 0.21773104E-17) (-0.56970685E-16,-0.82964249E-17)
  ( 0.10496782E-16,-0.21327974E-16) ( 0.17656498E-16, 0.11941360E-16)
  ( 0.15118040E-16,-0.90578402E-17) ( 0.27543475E-16, 0.78461129E-17)
  ( 0.78729107E-17,-0.32021331E-16) ( 0.91329579E-16, 0.14650379E-15)
  (-0.79576457E-17,-0.37127948E-16) ( 0.93680372E-17, 0.19354059E-16)
  ( 0.37030401E-16, 0.13318294E-15) ( 0.79856932E-16, 0.48485359E-16)
  (-0.96357743E-16,-0.15152728E-15) ( 0.13426317E-16, 0.42511254E-16)
  ( 0.16507717E-16, 0.16211218E-16) (-0.34157363E-16,-0.14381446E-15)
  (-0.60261473E-16, 0.38469919E-16) ( 0.34571548E-16, 0.30960555E-17)
  ( 0.84893165E-19,-0.35508880E-17) (-0.82936848E-17, 0.63952770E-17)
  ( 0.77333980E-16,-0.10341394E-15) (-0.37076350E-17, 0.55315102E-17)
  ( 0.90613347E-16,-0.10880184E-15) ( 0.49650130E-16,-0.41959444E-17)
  (-0.62637415E-16, 0.33856804E-16) (-0.11692034E-16, 0.16187703E-16)
  (-0.13615232E-15, 0.10308297E-15) (-0.55525964E-16, 0.14016658E-15)
  (-0.58714861E-16,-0.26666137E-16) (-0.10741584E-15, 0.17697838E-16)
  (-0.61373656E-16,-0.44694087E-16) (-0.19282391E-17, 0.97823014E-17)
  (-0.81827359E-16, 0.43041222E-16) (-0.13481226E-16, 0.52327970E-16)
  (-0.14345481E-15,-0.74789484E-16) (-0.93081639E-16, 0.17583899E-16)
MaxIter =  11 c.s. =      9.71960496 rmsk=     0.00000001  Abs eps    0.16534984E-05  Rel eps    0.58507914E-06
Time Now =      1530.6944  Delta time =       520.0376 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      1530.7833  Delta time =         0.0890 End CnvIdy
Found     1 energies :
     0.14000000
List of matrix element types found   Number =    1
    1  Cont Sym A1     Targ Sym B1     Total Sym B1   
Keeping     1 energies :
     0.14000000
Time Now =      1530.7834  Delta time =         0.0001 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.3500 eV
Label -Pentane molecular ionization
Cross section by partial wave      F
Cross Sections for Pentane molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.56626680E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.53417703E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.50587626E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.46776539E-01

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.52357680E-01

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.54329146E-01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     5.6627     5.3418     5.0588    -0.0468    -0.0524    -0.0543
Time Now =      1530.7933  Delta time =         0.0099 End CrossSection
+ Data Record ScatSym - 'A1'
+ Data Record ScatContSym - 'B1'

+ Command FileName
+ 'MatrixElements' 'PentaneA1.idy' 'REWIND'
Opening file PentaneA1.idy at position REWIND

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   21
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   3  name - B1    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A1    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   3  name - B1    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - A1    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A1    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   3  name - B1    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - A1    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   3  name - B1    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - A1    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   4  name - B2    1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   3  name - B1    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   2  name - A2    1
Set   14  has degeneracy     1
Orbital     1  is num    14  type =   1  name - A1    1
Set   15  has degeneracy     1
Orbital     1  is num    15  type =   1  name - A1    1
Set   16  has degeneracy     1
Orbital     1  is num    16  type =   4  name - B2    1
Set   17  has degeneracy     1
Orbital     1  is num    17  type =   3  name - B1    1
Set   18  has degeneracy     1
Orbital     1  is num    18  type =   2  name - A2    1
Set   19  has degeneracy     1
Orbital     1  is num    19  type =   1  name - A1    1
Set   20  has degeneracy     1
Orbital     1  is num    20  type =   4  name - B2    1
Set   21  has degeneracy     1
Orbital     1  is num    21  type =   3  name - B1    1
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  B1       occ = 2
    5  A1       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  B2       occ = 2
   12  B1       occ = 2
   13  A2       occ = 2
   14  A1       occ = 2
   15  A1       occ = 2
   16  B2       occ = 2
   17  B1       occ = 2
   18  A2       occ = 2
   19  A1       occ = 2
   20  B2       occ = 2
   21  B1       occ = 1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Symmetry of the continuum orbital is B1   
Symmetry of the total state is A1   
Spin degeneracy of the total state is =    1
Symmetry of the target state is B1   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  B1       occ = 2
    5  A1       occ = 2
    6  A1       occ = 2
    7  B1       occ = 2
    8  A1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  B2       occ = 2
   12  B1       occ = 2
   13  A2       occ = 2
   14  A1       occ = 2
   15  A1       occ = 2
   16  B2       occ = 2
   17  B1       occ = 2
   18  A2       occ = 2
   19  A1       occ = 2
   20  B2       occ = 2
   21  B1       occ = 2
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  B1     iele =    1
    2  B1     iele =    1
Use only configuration of type A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)

 representation A1     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  B1     iele =    1
Use only configuration of type B1   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   44
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             42   43
Closed shell target
Time Now =      1530.7943  Delta time =         0.0010 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   44
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             42   43
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   44
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             42   43
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    3
Symmetry of target =    3
Symmetry of total states =    1

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   42
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   41|   43>

Reduced formula list
    1   21    1 -0.1414213562E+01
Time Now =      1530.7946  Delta time =         0.0004 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     3 or B1   
Symmetry of total final state (iTotalSym) =     1 or A1   
Symmetry of the initial state (iInitSym) =     1 or A1   
Symmetry of the ionized target state (iTargSym) =     3 or B1   
List of unique symmetry types
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types A1    B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     1 Dipole symmetry type =A1   
     Final state symmetry type = A1     Target sym =B1   
     Continuum type =B1   
In the product of the symmetry types A1    B2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     2 Dipole symmetry type =B1   
     Final state symmetry type = B1     Target sym =B1   
     Continuum type =A1   
In the product of the symmetry types B1    A2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    B1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    B2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A2   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Unique dipole matrix type     3 Dipole symmetry type =B2   
     Final state symmetry type = B2     Target sym =B1   
     Continuum type =A2   
In the product of the symmetry types B2    B1   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
In the product of the symmetry types B2    B2   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
Irreducible representation containing the dipole operator is A1   
Number of different dipole operators in this representation is     1
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  0.00000000  1.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 21  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =B1   
Time Now =      1552.1136  Delta time =        21.3190 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     41.00000000
Time Now =      1552.4636  Delta time =         0.3500 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.41000000E+02 facnorm =  0.10000000E+01
Time Now =      1552.7838  Delta time =         0.3201 Electronic part
Time Now =      1553.7654  Delta time =         0.9817 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.10350000E+02  eV
 Do E =  0.14000000E+00 eV (  0.51449056E-02 AU)
Time Now =      1553.8659  Delta time =         0.1005 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B1    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   19
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    68
Number of partial waves (np) =   604
Number of asymptotic solutions on the right (NAsymR) =   100
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   21
Number of partial waves in the asymptotic region (npasym) =  121
Number of orthogonality constraints (NOrthUse) =    7
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  484
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   19
Highest l used at large r (lpasym) =   21
Higest l used in the asymptotic potential (lpzb) =   42
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  169
Time Now =      1553.8942  Delta time =         0.0283 Energy independent setup

Compute solution for E =    0.1400000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.49960036E-14 Asymp Coef   =  -0.68077596E-08 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.41835343E-03 Asymp Moment =  -0.42234662E-01 (e Angs^(n-1)) 
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.84321678E-03 Asymp Moment =  -0.21223714E+01 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.52448922E-03 Asymp Moment =  -0.13201361E+01 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43945995E-16
 i =  2  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43685537E-16
 i =  3  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43448840E-16
 i =  4  exps = -0.11307499E+03 -0.20000000E+01  stpote = -0.43239984E-16
For potential     3
Number of asymptotic regions =      42
Final point in integration =   0.15951230E+04 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =      1878.2009  Delta time =       324.3067 End SolveHomo
      Final Dipole matrix
     ROW  1
  (-0.12804193E+00, 0.10190292E+00) ( 0.68181477E-02, 0.14568832E+00)
  ( 0.31353425E+00, 0.15560105E-01) ( 0.44261661E-01,-0.72089041E-01)
  (-0.49461866E+00, 0.36470246E-01) (-0.44066985E+00, 0.33550066E-01)
  (-0.20368303E-01,-0.41599049E-02) (-0.18490424E-01,-0.29717818E-02)
  (-0.94534897E-02, 0.37541725E-02) ( 0.15101743E-01,-0.17945820E-02)
  ( 0.14293766E-01,-0.15427264E-02) ( 0.12891625E-01,-0.12637645E-02)
  ( 0.10611667E-03, 0.95297797E-04) ( 0.15214999E-03, 0.80096729E-04)
  ( 0.15608576E-03, 0.47029703E-04) ( 0.19231932E-03,-0.69168010E-04)
  (-0.60463942E-04, 0.21276321E-04) (-0.57475564E-04, 0.21000596E-04)
  (-0.55154306E-04, 0.19439129E-04) (-0.53379390E-04, 0.16191921E-04)
  (-0.34376975E-07,-0.39723674E-06) (-0.94818924E-07,-0.32521566E-06)
  (-0.29432320E-06,-0.22870624E-06) (-0.29513934E-06,-0.89934165E-07)
  (-0.90414625E-06, 0.42507795E-06) ( 0.10293545E-06,-0.66121715E-07)
  ( 0.91639799E-07,-0.65816825E-07) ( 0.84733552E-07,-0.65577343E-07)
  ( 0.96012652E-07,-0.63201567E-07) ( 0.95032264E-07,-0.57398157E-07)
  (-0.14421565E-08, 0.98615022E-09) (-0.16802983E-08, 0.82690076E-09)
  (-0.16527949E-08, 0.60230952E-09) (-0.11766230E-08, 0.41842184E-09)
  (-0.94735565E-09, 0.94303859E-10) ( 0.15079682E-08,-0.11587497E-08)
  (-0.70546626E-10, 0.89832743E-10) (-0.61312077E-10, 0.85312993E-10)
  (-0.53566368E-10, 0.82826286E-10) (-0.66798900E-10, 0.87380408E-10)
  (-0.10817831E-09, 0.94303981E-10) (-0.10173655E-09, 0.95046634E-10)
  ( 0.34481270E-11,-0.21300394E-11) ( 0.39951130E-11,-0.20917569E-11)
  ( 0.44698100E-11,-0.19613886E-11) ( 0.41843511E-11,-0.17324990E-11)
  ( 0.33137760E-11,-0.14491703E-11) ( 0.27839844E-11,-0.77186808E-12)
  (-0.10946503E-11, 0.15388747E-11) (-0.71753670E-15,-0.50079061E-13)
  ( 0.56994908E-14,-0.45091565E-13) ( 0.13900732E-13,-0.41353527E-13)
  ( 0.25973645E-13,-0.47697692E-13) ( 0.54643134E-13,-0.67116735E-13)
  ( 0.98274896E-13,-0.89666535E-13) ( 0.82530195E-13,-0.96785375E-13)
  (-0.39092903E-14, 0.29035566E-14) (-0.42793003E-14, 0.30702766E-14)
  (-0.47667757E-14, 0.32655217E-14) (-0.48010814E-14, 0.32399007E-14)
  (-0.41883759E-14, 0.29832363E-14) (-0.32651235E-14, 0.25138708E-14)
  (-0.28135454E-14, 0.16454585E-14) ( 0.27553723E-15,-0.11087373E-14)
  ( 0.16127080E-16,-0.49675730E-16) ( 0.44844541E-17,-0.48700611E-16)
  ( 0.70124348E-17,-0.20506130E-16) ( 0.52980810E-17, 0.11183173E-16)
  ( 0.26363970E-16, 0.57971178E-16) ( 0.50318140E-16, 0.91966256E-16)
  ( 0.14747961E-16, 0.11223901E-15) ( 0.30052015E-16, 0.96122201E-16)
  ( 0.46928499E-16,-0.80253246E-17) (-0.79245073E-17,-0.39419586E-16)
  ( 0.11601153E-16, 0.45153502E-16) (-0.20185246E-16,-0.85797574E-17)
  (-0.12931650E-16, 0.37307690E-16) ( 0.67519802E-17, 0.58986359E-17)
  (-0.10463963E-16,-0.43326297E-16) (-0.63541954E-17,-0.23786749E-16)
  (-0.63536002E-17, 0.14105252E-16) ( 0.39598151E-17,-0.16990282E-16)
  ( 0.24875047E-16,-0.42463088E-16) (-0.57593951E-17,-0.46376450E-16)
  ( 0.28853054E-16,-0.12109914E-16) ( 0.95123520E-17,-0.14573239E-16)
  (-0.47119631E-16, 0.46311891E-16) (-0.49411831E-16, 0.57410530E-16)
  (-0.66182348E-16, 0.53001765E-16) ( 0.50720052E-16,-0.10292515E-15)
  (-0.82975338E-16,-0.40368773E-16) ( 0.11767488E-15,-0.10433822E-15)
  (-0.35475900E-16, 0.28167902E-16) (-0.60748195E-16,-0.26430630E-16)
  (-0.17403380E-17, 0.54407140E-18) (-0.63319763E-16, 0.13987216E-16)
  ( 0.26297073E-16, 0.43220825E-17) ( 0.76085523E-16,-0.32493355E-16)
  (-0.13803342E-15, 0.68049544E-16) (-0.34395871E-16,-0.15073512E-16)
     ROW  2
  (-0.55182413E-01, 0.45363460E-01) (-0.59127952E-02, 0.46227912E-01)
  ( 0.11583179E+00,-0.61277247E-03) ( 0.30426507E-02,-0.30397712E-01)
  (-0.16905547E+00, 0.10038231E-01) (-0.15095852E+00, 0.94445171E-02)
  (-0.38922765E-02,-0.16235357E-02) (-0.37763904E-02,-0.12606133E-02)
  (-0.14216740E-02, 0.10414272E-02) ( 0.49728762E-02,-0.54377486E-03)
  ( 0.46782283E-02,-0.47215772E-03) ( 0.43427603E-02,-0.39761814E-03)
  ( 0.32332699E-04, 0.37141344E-04) ( 0.44428483E-04, 0.31090527E-04)
  ( 0.49457809E-04, 0.20574493E-04) ( 0.44137440E-04,-0.18342691E-04)
  (-0.19401078E-04, 0.68079881E-05) (-0.18460720E-04, 0.67237712E-05)
  (-0.17590537E-04, 0.63010977E-05) (-0.17775078E-04, 0.52867334E-05)
  (-0.28651003E-07,-0.13839944E-06) (-0.31896639E-07,-0.11554689E-06)
  (-0.72611202E-07,-0.83037008E-07) (-0.10723512E-06,-0.42816957E-07)
  (-0.20848632E-06, 0.11125139E-06) ( 0.30860385E-07,-0.21120619E-07)
  ( 0.28522683E-07,-0.20958183E-07) ( 0.26837949E-07,-0.20814679E-07)
  ( 0.28953125E-07,-0.20397694E-07) ( 0.30758038E-07,-0.18660021E-07)
  (-0.38428573E-09, 0.30370312E-09) (-0.45652171E-09, 0.26706248E-09)
  (-0.47661820E-09, 0.20778241E-09) (-0.36304055E-09, 0.14492010E-09)
  (-0.20267234E-09, 0.46572871E-10) ( 0.32010835E-09,-0.28726190E-09)
  (-0.20599527E-10, 0.27655150E-10) (-0.19353129E-10, 0.26678600E-10)
  (-0.18474692E-10, 0.26154571E-10) (-0.21133765E-10, 0.27339718E-10)
  (-0.29064603E-10, 0.29639520E-10) (-0.30564723E-10, 0.30223803E-10)
  ( 0.91282061E-12,-0.62293396E-12) ( 0.10353919E-11,-0.62094506E-12)
  ( 0.11503019E-11,-0.59662352E-12) ( 0.11033461E-11,-0.53280878E-12)
  ( 0.88867428E-12,-0.42588782E-12) ( 0.64291539E-12,-0.21330969E-12)
  (-0.19668536E-12, 0.35298686E-12) ( 0.24798046E-14,-0.15795738E-13)
  ( 0.45570777E-14,-0.15003901E-13) ( 0.73469071E-14,-0.14591194E-13)
  ( 0.10504746E-13,-0.16262377E-13) ( 0.15788574E-13,-0.20744785E-13)
  ( 0.23248323E-13,-0.26488806E-13) ( 0.21408977E-13,-0.29350754E-13)
  (-0.96242644E-15, 0.81823221E-15) (-0.10297393E-14, 0.85654934E-15)
  (-0.11219599E-14, 0.90736425E-15) (-0.11226920E-14, 0.90100605E-15)
  (-0.10046701E-14, 0.82773339E-15) (-0.79320467E-15, 0.66853019E-15)
  (-0.63959418E-15, 0.41223668E-15) ( 0.20396961E-16,-0.23089790E-15)
  (-0.20294264E-17,-0.14523834E-16) (-0.40475110E-17,-0.13592410E-16)
  (-0.21035524E-17,-0.40980811E-17) ( 0.10150082E-17, 0.67271841E-17)
  ( 0.98419800E-17, 0.20164813E-16) ( 0.22771528E-16, 0.28810999E-16)
  ( 0.14189869E-16, 0.33195575E-16) ( 0.18695159E-16, 0.29217891E-16)
  ( 0.15512230E-16,-0.41325906E-17) (-0.25842934E-17,-0.14220415E-16)
  ( 0.31598471E-17, 0.16599825E-16) (-0.74977431E-17,-0.16629402E-17)
  (-0.53362430E-17, 0.13557639E-16) ( 0.15724867E-17, 0.18027684E-17)
  (-0.44617703E-17,-0.15463606E-16) (-0.20087879E-17,-0.80740794E-17)
  (-0.16129575E-17, 0.34330537E-17) ( 0.36675100E-17,-0.60256772E-17)
  ( 0.96822586E-17,-0.15385680E-16) (-0.55712686E-17,-0.14193368E-16)
  ( 0.13578983E-16,-0.50620125E-17) ( 0.23989790E-17,-0.47890673E-17)
  (-0.19466314E-16, 0.16393086E-16) (-0.17526881E-16, 0.21028423E-16)
  (-0.22617113E-16, 0.18430583E-16) ( 0.17778532E-16,-0.35227543E-16)
  (-0.29915623E-16,-0.13238263E-16) ( 0.40975042E-16,-0.35007183E-16)
  (-0.10688687E-16, 0.78914292E-17) (-0.21551040E-16,-0.93011458E-17)
  (-0.30498784E-18,-0.10954803E-18) (-0.23182095E-16, 0.46574572E-17)
  ( 0.96028318E-17, 0.31457564E-17) ( 0.28256060E-16,-0.10873605E-16)
  (-0.48996444E-16, 0.20864104E-16) (-0.10776222E-16,-0.79215493E-17)
MaxIter =  11 c.s. =      0.66982445 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.12562326E-05
Time Now =      2373.2373  Delta time =       495.0364 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      2373.3037  Delta time =         0.0663 End CnvIdy
Found     1 energies :
     0.14000000
List of matrix element types found   Number =    1
    1  Cont Sym B1     Targ Sym B1     Total Sym A1   
Keeping     1 energies :
     0.14000000
Time Now =      2373.3037  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.3500 eV
Label -Pentane molecular ionization
Cross section by partial wave      F
Cross Sections for Pentane molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.39368513E+00

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.35645408E+00

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.32545158E+00

     Beta LENGTH   at all energies
      Eng  
    10.4900  0.14723539E+00

     Beta MIXED    at all energies
      Eng  
    10.4900  0.13150504E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900  0.11162925E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     0.3937     0.3565     0.3255     0.1472     0.1315     0.1116
Time Now =      2373.3136  Delta time =         0.0099 End CrossSection

+ Command GetCro
+ 'PentaneA1.idy' 'PentaneB1.idy' 'PentaneB2.idy'
Taking dipole matrix from file PentaneA1.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      2373.3146  Delta time =         0.0010 End CnvIdy
Taking dipole matrix from file PentaneB1.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      2373.3156  Delta time =         0.0011 End CnvIdy
Taking dipole matrix from file PentaneB2.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      2373.3165  Delta time =         0.0009 End CnvIdy
Found     1 energies :
     0.14000000
List of matrix element types found   Number =    3
    1  Cont Sym B1     Targ Sym B1     Total Sym A1   
    2  Cont Sym A1     Targ Sym B1     Total Sym B1   
    3  Cont Sym A2     Targ Sym B1     Total Sym B2   
Keeping     1 energies :
     0.14000000
Time Now =      2373.3166  Delta time =         0.0001 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.3500 eV
Label -Pentane molecular ionization
Cross section by partial wave      F
Cross Sections for Pentane molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.62563170E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.58836800E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.55588843E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.16233767E-01

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.20689490E-01

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.22171571E-01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     6.2563     5.8837     5.5589    -0.0162    -0.0207    -0.0222
Time Now =      2373.3264  Delta time =         0.0099 End CrossSection
Time Now =      2373.3281  Delta time =         0.0017 Finalize
